4-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxymethyl]benzoate

C27H21NO6 — CID 71496901

About 4-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxymethyl]benzoate

4-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxymethyl]benzoate (PubChem CID 71496901) has the molecular formula C27H21NO6 and a molecular weight of 455.47 g/mol. Its IUPAC name is 4-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxymethyl]benzoate.

Molecular Properties

• Compound Name: 4-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxymethyl]benzoate
• PubChem CID: 71496901
• Molecular Formula: C27H21NO6
• Molecular Weight: 455.47 g/mol
• Exact Mass: 455.14
• IUPAC Name: 4-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxymethyl]benzoate
• SMILES: COc1ccc2cc3[n+](cc2c1OCc1ccc(C(=O)[O-])cc1)CCc1cc2c(cc1-3)OCO2
• InChI: InChI=1S/C27H21NO6/c1-31-23-7-6-18-10-22-20-12-25-24(33-15-34-25)11-19(20)8-9-28(22)13-21(18)26(23)32-14-16-2-4-17(5-3-16)27(29)30/h2-7,10-13H,8-9,14-15H2,1H3
• InChIKey: YYPICZZQTHSNNJ-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 80.93 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.47
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxymethyl]benzoate?

The IUPAC name of 4-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxymethyl]benzoate (CID 71496901) is 4-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxymethyl]benzoate.

What is the SMILES notation for 4-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxymethyl]benzoate?

The canonical SMILES for 4-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxymethyl]benzoate is COc1ccc2cc3[n+](cc2c1OCc1ccc(C(=O)[O-])cc1)CCc1cc2c(cc1-3)OCO2.

What is the InChIKey of 4-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxymethyl]benzoate?

The InChIKey is YYPICZZQTHSNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO6/c1-31-23-7-6-18-10-22-20-12-25-24(33-15-34-25)11-19(20)8-9-28(22)13-21(18)26(23)32-14-16-2-4-17(5-3-16)27(29)30/h2-7,10-13H,8-9,14-15H2,1H3.

What are the key properties of 4-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxymethyl]benzoate?

4-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxymethyl]benzoate has a molecular weight of 455.47 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxymethyl]benzoate is sourced from PubChem (CID 71496901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).